N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanediamide

• ChemBase编号: 437662
• 分子式: C17H20ClFN4O3
• 平均质量: 382.8171032
• 单一同位素质量: 382.12079642
• SMILES: n1c(onc1CC)CN(C(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)Cc1onc(n1)CC
• InChI: InChI=1S/C17H20ClFN4O3/c1-3-14-21-16(26-22-14)10-23(4-2)17(25)8-7-15(24)20-11-5-6-13(19)12(18)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: ZQKBIQNQYSTRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]succinamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.112114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7123857
• LogD (pH = 7.4): 2.7123857
• Log P: 2.712386
• 摩尔折射率: 97.0067 cm^3
• 极化性: 35.676445 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8